(5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium

C25H19F8NO2 — CID 11947864

About (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium

(5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium (PubChem CID 11947864) has the molecular formula C25H19F8NO2 and a molecular weight of 517.42 g/mol. Its IUPAC name is (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium.

Molecular Properties

• Compound Name: (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
• PubChem CID: 11947864
• Molecular Formula: C25H19F8NO2
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.13
• IUPAC Name: (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium
• SMILES: C[C@@H](O[C@H]1C[C@@H](F)c2c(ccc[n+]2[O-])[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H19F8NO2/c1-13(15-9-16(24(28,29)30)11-17(10-15)25(31,32)33)36-21-12-20(27)23-19(3-2-8-34(23)35)22(21)14-4-6-18(26)7-5-14/h2-11,13,20-22H,12H2,1H3/t13-,20-,21+,22+/m1/s1
• InChIKey: QZUWNRKCRPZWOI-TVKMXBCISA-N
• XLogP: 7.19
• TPSA: 36.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium?

The IUPAC name of (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium (CID 11947864) is (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium.

What is the SMILES notation for (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium?

The canonical SMILES for (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium is C[C@@H](O[C@H]1C[C@@H](F)c2c(ccc[n+]2[O-])[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium?

The InChIKey is QZUWNRKCRPZWOI-TVKMXBCISA-N. The full InChI is InChI=1S/C25H19F8NO2/c1-13(15-9-16(24(28,29)30)11-17(10-15)25(31,32)33)36-21-12-20(27)23-19(3-2-8-34(23)35)22(21)14-4-6-18(26)7-5-14/h2-11,13,20-22H,12H2,1H3/t13-,20-,21+,22+/m1/s1.

What are the key properties of (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium?

(5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium has a molecular weight of 517.42 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,8R)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-8-fluoro-5-(4-fluorophenyl)-1-oxido-5,6,7,8-tetrahydroquinolin-1-ium is sourced from PubChem (CID 11947864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).